One of the possible material families of the post-Silicon era is the family of the two dimensional (2D) materials. Whereas graphene was the first member of this group, transition-metal dicalchogenides (TMDCs) provide a large variety of properties. In order to analyse measurement results and to design nanoelectronic devices, it is important to precisely understand the dynamics of electrons in these materials. Wave packet dynamics (WPD) is a flexible method to simulate electronic dynamics and transport phenomena at the nanoscale which is capable of calculating realistic models containing several thousand atoms already on a personal computer. Given a Hamiltonian and an initial wave function, WPD yields the time dependent wave function by the solving of the time dependent Schrödinger equation. The Hamiltonian contains both a kinetic- and a potential energy operator.
The kinetic energy operator contains the E = E(k) dispersion relation and through this the full electronic structure information for a given crystalline material.
E(k) functions are readily available from state-of-the-art band structure calculations for practically any material. Lattice defects and grain boundaries, however, can be included by introducing appropriate scattering potentials in the Hamiltonian.
The aim of the PhD work is to study the electronic dynamics for different 2D materials, including the effect of structural defects.
- Numerikus analízis
- Programozási jártasság